About CID 157426808
CID 157426808 (PubChem CID 157426808) has the molecular formula C95H83Ir5N13O-4
and a molecular weight of 2383.88 g/mol.
Molecular Properties
| Compound Name | CID 157426808 |
|---|
| PubChem CID | 157426808 |
|---|
| Molecular Formula | C95H83Ir5N13O-4 |
|---|
| Molecular Weight | 2383.88 g/mol |
|---|
| Exact Mass | 2386.50 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)c1cn2c3ccccc3c3ccc[c-]c3c2n1.CCc1cn2c3ccccc3c3ccc[c-]c3c2n1.COc1cn2c3ccccc3c3ccc[c-]c3c2n1.C[N+](C)(C)c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3c(nc(C)n3CC(C)(C)C)n12.[Ir].[Ir].[Ir].[Ir].[Ir] |
|---|
| InChI | InChI=1S/C26H27N4.C18H17N3.C18H15N2.C17H13N2.C16H11N2O.5Ir/c1-16-10-9-11-17(2)22(16)21-14-27-24-20-13-8-7-12-19(20)23-25(30(21)24)28-18(3)29(23)15-26(4,5)6;1-21(2,3)17-12-20-16-11-7-6-9-14(16)13-8-4-5-10-15(13)18(20)19-17;1-12(2)16-11-20-17-10-6-5-8-14(17)13-7-3-4-9-15(13)18(20)19-16;1-2-12-11-19-16-10-6-5-8-14(16)13-7-3-4-9-15(13)17(19)18-12;1-19-15-10-18-14-9-5-4-7-12(14)11-6-2-3-8-13(11)16(18)17-15;;;;;/h7-12,14H,15H2,1-6H3;4-9,11-12H,1-3H3;3-8,10-12H,1-2H3;3-8,10-11H,2H2,1H3;2-7,9-10H,1H3;;;;;/q-1;;3*-1;;;;; |
|---|
| InChIKey | QSVDMIWWQITHIQ-UHFFFAOYSA-N |
|---|
| XLogP | 21.92 |
|---|
| TPSA | 113.55 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 114 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2383.88 |
| LogP ≤ 5 | 21.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze CID 157426808 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 157426808?
The IUPAC name of CID 157426808 (CID 157426808) is not available.
What is the SMILES notation for CID 157426808?
The canonical SMILES for CID 157426808 is CC(C)c1cn2c3ccccc3c3ccc[c-]c3c2n1.CCc1cn2c3ccccc3c3ccc[c-]c3c2n1.COc1cn2c3ccccc3c3ccc[c-]c3c2n1.C[N+](C)(C)c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3c(nc(C)n3CC(C)(C)C)n12.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157426808?
The InChIKey is QSVDMIWWQITHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4.C18H17N3.C18H15N2.C17H13N2.C16H11N2O.5Ir/c1-16-10-9-11-17(2)22(16)21-14-27-24-20-13-8-7-12-19(20)23-25(30(21)24)28-18(3)29(23)15-26(4,5)6;1-21(2,3)17-12-20-16-11-7-6-9-14(16)13-8-4-5-10-15(13)18(20)19-17;1-12(2)16-11-20-17-10-6-5-8-14(17)13-7-3-4-9-15(13)18(20)19-16;1-2-12-11-19-16-10-6-5-8-14(16)13-7-3-4-9-15(13)17(19)18-12;1-19-15-10-18-14-9-5-4-7-12(14)11-6-2-3-8-13(11)16(18)17-15;;;;;/h7-12,14H,15H2,1-6H3;4-9,11-12H,1-3H3;3-8,10-12H,1-2H3;3-8,10-11H,2H2,1H3;2-7,9-10H,1H3;;;;;/q-1;;3*-1;;;;;.
What are the key properties of CID 157426808?
CID 157426808 has a molecular weight of 2383.88 g/mol, XLogP of 21.92, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157426808 is sourced from PubChem (CID 157426808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).